USE OF NONLOCAL L-DEPENDENT PSEUDOPOTENTIALS IN THE CALCULATION OF THE POTENTIAL ENERGIES FOR THE BA-RARE GAS SYSTEMS

被引：16

作者：

CZUCHAJ, E

REBENTROST, F

STOLL, H

PREUSS, H

机构：

[1] UNIV STUTTGART,INST THEORET CHEM,W-7000 STUTTGART 80,GERMANY

[2] UNIV GDANSK,INST THEORET PHYS & ASTROPHYS,PL-80952 GDANSK,POLAND

来源：

CHEMICAL PHYSICS | 1993年 / 177卷 / 01期

关键词：

D O I：

10.1016/0301-0104(93)80182-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Non-local l-dependent pseudopotentials are used in the CI(SD) calculation of the potential energies and dipole transition moments for the Ba-rare gas pairs. The adiabatic potential curves for the ground state and the excited singlet states correlated with the (6s5d)1D and (6s6p)1P barium terms are calculated without fitting to any experimental data concerning the systems investigated. The effect of spin-orbit coupling has not been considered.

引用

页码：107 / 117

页数：11

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